N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide

C12H14ClNO3 — CID 60699580

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO3/c1-12(2,3)11(15)14-8-5-10-9(4-7(8)13)16-6-17-10/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyDDYKDKICUOGUJF-UHFFFAOYSA-N
MW255.70 g/mol
LogP3.05
Rot. Bonds1

About N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide

N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide (PubChem CID 60699580) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
PubChem CID60699580
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO3/c1-12(2,3)11(15)14-8-5-10-9(4-7(8)13)16-6-17-10/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyDDYKDKICUOGUJF-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-2-methylpropanamide
CID 60531587
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944688
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180
N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,2-dimethylpropanamide
CID 5298871
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
CID 39728188

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide (CID 60699580) is N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide?
The InChIKey is DDYKDKICUOGUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-12(2,3)11(15)14-8-5-10-9(4-7(8)13)16-6-17-10/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide has a molecular weight of 255.70 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 60699580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).